Chemoinformaics analysis of 6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate


Molecular Weight 194.274 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 14
Exact Molecular Weight 194.131 nRing 3
Solubility: LogS -3.575 nHRing 0
Solubility: LogP 3.153 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 33.6463
nHD 0 BPOL 20.6617
QED 0.655
Synth 2.147
Natural Product Likeliness 0.785
NR-PPAR-gamma 0.828
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.023
HIA 0.009
CACO-2 -4.83
MDCK 0.000014
BBB 0.104
PPB 0.997316
VDSS 0.513
FU 0.0115816
CYP1A2-inh 0.967
CYP1A2-sub 0.909
CYP2c19-inh 0.797
CYP2c19-sub 0.118
CYP2c9-inh 0.664
CYP2c9-sub 0.951
CYP2d6-inh 0.617
CYP2d6-sub 0.914
CYP3a4-inh 0.879
CYP3a4-sub 0.264
CL 12.496
T12 0.856
hERG 0.098
Ames 0.749
ROA 0.711
SkinSen 0.934
Carcinogencity 0.642
EI 0.967
Respiratory 0.799
NR-Aromatase 0.789
Antiviral No
Prediction 0.609036